MODEL 1 REMARK VINA RESULT: -3.2 0.000 0.000 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_2 and N_4 REMARK I between atoms: N_2 and C_8 REMARK 2 A between atoms: C_5 and C_8 ROOT ATOM 1 O UNL d 1 42.826 66.332 57.555 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 41.909 64.282 57.020 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 42.692 65.134 57.789 0.00 0.00 0.265 C ATOM 4 H UNL d 1 42.038 63.275 57.087 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 43.390 64.507 58.943 0.00 0.00 0.036 A ATOM 6 C UNL d 1 42.706 64.218 60.124 0.00 0.00 0.036 A ATOM 7 C UNL d 1 43.424 63.661 61.164 0.00 0.00 0.117 A ATOM 8 N UNL d 1 44.742 63.379 61.097 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 45.379 63.684 59.944 0.00 0.00 0.117 A ATOM 10 C UNL d 1 44.755 64.248 58.848 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 41.237 64.794 55.891 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 41.546 64.261 55.073 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 40.244 64.538 55.993 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 2 REMARK VINA RESULT: -3.0 1.928 4.345 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_2 and N_4 REMARK I between atoms: N_2 and C_8 REMARK 2 A between atoms: C_5 and C_8 ROOT ATOM 1 O UNL d 1 42.302 63.857 60.070 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 44.605 63.864 60.215 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 43.398 64.063 59.557 0.00 0.00 0.265 C ATOM 4 H UNL d 1 45.469 63.790 59.681 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 43.497 64.546 58.154 0.00 0.00 0.036 A ATOM 6 C UNL d 1 44.404 63.973 57.261 0.00 0.00 0.036 A ATOM 7 C UNL d 1 44.461 64.490 55.981 0.00 0.00 0.117 A ATOM 8 N UNL d 1 43.689 65.509 55.551 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 42.831 66.052 56.444 0.00 0.00 0.117 A ATOM 10 C UNL d 1 42.701 65.614 57.747 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 44.597 63.379 61.539 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 43.637 63.110 61.769 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 45.110 62.484 61.531 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 3 REMARK VINA RESULT: -3.0 1.668 4.318 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_2 and N_4 REMARK I between atoms: N_2 and C_8 REMARK 2 A between atoms: C_5 and C_8 ROOT ATOM 1 O UNL d 1 45.088 64.473 59.045 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 43.295 63.914 60.387 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 43.881 64.294 59.186 0.00 0.00 0.265 C ATOM 4 H UNL d 1 42.295 64.038 60.525 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 42.950 64.490 58.044 0.00 0.00 0.036 A ATOM 6 C UNL d 1 42.668 65.768 57.559 0.00 0.00 0.036 A ATOM 7 C UNL d 1 41.772 65.876 56.514 0.00 0.00 0.117 A ATOM 8 N UNL d 1 41.162 64.819 55.938 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 41.445 63.596 56.440 0.00 0.00 0.117 A ATOM 10 C UNL d 1 42.321 63.379 57.486 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 44.108 63.738 61.526 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 43.613 63.118 62.173 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 44.924 63.182 61.226 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 4 REMARK VINA RESULT: -2.9 1.789 4.126 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_2 and N_4 REMARK I between atoms: N_2 and C_8 REMARK 2 A between atoms: C_5 and C_8 ROOT ATOM 1 O UNL d 1 45.168 64.826 59.350 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 43.596 63.421 60.290 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 44.133 64.172 59.252 0.00 0.00 0.265 C ATOM 4 H UNL d 1 42.624 63.123 60.251 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 43.369 64.153 57.977 0.00 0.00 0.036 A ATOM 6 C UNL d 1 41.975 64.095 57.977 0.00 0.00 0.036 A ATOM 7 C UNL d 1 41.332 64.053 56.755 0.00 0.00 0.117 A ATOM 8 N UNL d 1 41.976 64.070 55.570 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 43.327 64.112 55.603 0.00 0.00 0.117 A ATOM 10 C UNL d 1 44.065 64.150 56.770 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 44.246 63.411 61.542 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 45.170 63.833 61.420 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 43.745 64.083 62.143 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 5 REMARK VINA RESULT: -2.9 1.220 1.920 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_2 and N_4 REMARK I between atoms: N_2 and C_8 REMARK 2 A between atoms: C_5 and C_8 ROOT ATOM 1 O UNL d 1 41.425 63.891 57.397 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 42.497 65.931 57.255 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 42.308 64.656 57.774 0.00 0.00 0.265 C ATOM 4 H UNL d 1 43.051 66.612 57.769 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 43.251 64.249 58.850 0.00 0.00 0.036 A ATOM 6 C UNL d 1 44.596 64.004 58.569 0.00 0.00 0.036 A ATOM 7 C UNL d 1 45.408 63.603 59.612 0.00 0.00 0.117 A ATOM 8 N UNL d 1 44.974 63.441 60.880 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 43.663 63.672 61.116 0.00 0.00 0.117 A ATOM 10 C UNL d 1 42.766 64.071 60.143 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 41.625 66.402 56.252 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 41.939 66.019 55.356 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 40.714 65.946 56.410 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 6 REMARK VINA RESULT: -2.9 1.250 1.250 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_2 and N_4 REMARK I between atoms: N_2 and C_8 REMARK 2 A between atoms: C_5 and C_8 ROOT ATOM 1 O UNL d 1 41.415 64.103 57.342 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 42.555 66.110 57.346 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 42.315 64.813 57.783 0.00 0.00 0.265 C ATOM 4 H UNL d 1 43.121 66.740 57.912 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 43.220 64.311 58.850 0.00 0.00 0.036 A ATOM 6 C UNL d 1 42.746 64.078 60.141 0.00 0.00 0.036 A ATOM 7 C UNL d 1 43.650 63.637 61.089 0.00 0.00 0.117 A ATOM 8 N UNL d 1 44.956 63.418 60.832 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 45.387 63.667 59.575 0.00 0.00 0.117 A ATOM 10 C UNL d 1 44.568 64.115 58.557 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 41.721 66.671 56.357 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 41.176 65.912 55.939 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 41.016 67.240 56.850 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 7 REMARK VINA RESULT: -2.9 2.499 4.029 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_2 and N_4 REMARK I between atoms: N_2 and C_8 REMARK 2 A between atoms: C_5 and C_8 ROOT ATOM 1 O UNL d 1 42.424 64.252 59.103 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 44.337 63.790 60.311 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 43.630 64.023 59.137 0.00 0.00 0.265 C ATOM 4 H UNL d 1 45.253 63.349 60.272 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 44.426 63.973 57.882 0.00 0.00 0.036 A ATOM 6 C UNL d 1 43.887 64.418 56.674 0.00 0.00 0.036 A ATOM 7 C UNL d 1 44.673 64.316 55.542 0.00 0.00 0.117 A ATOM 8 N UNL d 1 45.927 63.818 55.545 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 46.415 63.383 56.728 0.00 0.00 0.117 A ATOM 10 C UNL d 1 45.709 63.434 57.915 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 43.648 63.790 61.542 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 44.327 63.588 62.281 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 43.366 64.766 61.725 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 8 REMARK VINA RESULT: -2.8 2.299 2.582 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_2 and N_4 REMARK I between atoms: N_2 and C_8 REMARK 2 A between atoms: C_5 and C_8 ROOT ATOM 1 O UNL d 1 43.761 65.173 56.570 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 45.663 64.099 57.318 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 44.339 64.507 57.425 0.00 0.00 0.265 C ATOM 4 H UNL d 1 46.168 63.791 58.146 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 43.633 64.096 58.668 0.00 0.00 0.036 A ATOM 6 C UNL d 1 42.289 63.724 58.638 0.00 0.00 0.036 A ATOM 7 C UNL d 1 41.690 63.380 59.835 0.00 0.00 0.117 A ATOM 8 N UNL d 1 42.333 63.379 61.020 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 43.631 63.758 61.018 0.00 0.00 0.117 A ATOM 10 C UNL d 1 44.321 64.126 59.879 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 46.411 64.475 56.183 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 47.133 65.133 56.487 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 46.943 63.642 55.888 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL MODEL 9 REMARK VINA RESULT: -2.7 1.859 4.193 REMARK 2 active torsions: REMARK status: ('A' for Active; 'I' for Inactive) REMARK 1 A between atoms: N_2 and N_4 REMARK I between atoms: N_2 and C_8 REMARK 2 A between atoms: C_5 and C_8 ROOT ATOM 1 O UNL d 1 42.445 63.658 60.227 0.00 0.00 -0.266 OA ATOM 2 N UNL d 1 44.744 63.868 60.215 0.00 0.00 -0.290 N ATOM 3 C UNL d 1 43.482 63.962 59.643 0.00 0.00 0.265 C ATOM 4 H UNL d 1 45.572 63.871 59.623 0.00 0.00 0.183 HD ENDROOT BRANCH 3 5 ATOM 5 C UNL d 1 43.442 64.456 58.241 0.00 0.00 0.036 A ATOM 6 C UNL d 1 42.576 65.485 57.868 0.00 0.00 0.036 A ATOM 7 C UNL d 1 42.573 65.875 56.542 0.00 0.00 0.117 A ATOM 8 N UNL d 1 43.359 65.320 55.597 0.00 0.00 -0.273 NA ATOM 9 C UNL d 1 44.176 64.315 55.987 0.00 0.00 0.117 A ATOM 10 C UNL d 1 44.251 63.847 57.285 0.00 0.00 0.036 A ENDBRANCH 3 5 BRANCH 2 11 ATOM 11 N UNL d 1 44.869 63.379 61.532 0.00 0.00 -0.247 NA ATOM 12 H UNL d 1 44.327 62.513 61.599 0.00 0.00 0.143 HD ATOM 13 H UNL d 1 45.847 63.068 61.643 0.00 0.00 0.143 HD ENDBRANCH 2 11 TORSDOF 2 ENDMDL